Measurement, Correlation and DFT study for Solubility of Glutaric acid in Water + Ethanol binary solvents at T = (293.15 to 313.15) K

Pawar, Ramesh R.; Nahire, Sandip B.

doi:10.5958/0974-4150.2020.00033.4

Cited by 3 publications

(1 citation statement)

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“…The HOMO-LUMO of the 2C6FBC molecule was performed by keeping B3LYP/6-311++G(d,p) point of theory [11]. The experimental and theoretical UV-Visible, FTIR spectral analysis is performed to chalcones [12][13][14].…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Structure Characterization of 1-(4-Bromophenyl)-3-(2-Chloro-6-Fluorophenyl) Prop-2-En-1-One Using Spectroscopic Techniques and Density Functional Theory

Bhumannavar¹

2021

IJRASET

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The structural confirmation of the 1-(4-Bromophenyl)-3-(2-chloro-6-fluorophenyl) prop-2-en-1-one compound is done by experimental techniques. Experimental techniques FTIR, proton NMR, UV-Visible, performed for the compound. The experimentally obtained results are compared with density functional theory obtained results. The decomposition and melting point of the compound is obtained by TGA & DTA. Density functional theory is performed for the 1-(4-Bromophenyl)-3-(2- chloro-6-fluorophenyl) prop-2-en-1-one compound B3LYP/6-311G++(d,p) basis set. Time dependent density functional theory calculated for three different methods B3LYP, Hartree-Fock and CAMB3LYP also employed for the 2C6FBC at 6-311G++(d,p) basis set. Keywords: DFT Study, HOMO-LUMO, FTIR, 1H NMR, TGA/DTA, chalcone

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Section: Introductionmentioning

confidence: 99%

Synthesis and Structure Characterization of 1-(4-Bromophenyl)-3-(2-Chloro-6-Fluorophenyl) Prop-2-En-1-One Using Spectroscopic Techniques and Density Functional Theory

Bhumannavar¹

2021

IJRASET

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Structure Characterization, Spectroscopic investigation and Nonlinear Optical Study using Density Functional Theory of (E)-1-(4-Chlorophenyl)-3-(4-methylphenyl) prop-2-en-1-one

Bhumannavar¹,

Patil

Gummagol

2022

AJRC

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The structural confirmation of the (E)-1-(4-Chlorophenyl)-3-(4-methylphenyl)prop-2-en-1-one compound is done by experimental techniques. Experimental techniques FTIR, proton NMR, UV-Visible, performed for the compound. The experimentally obtained results are compared with theoretically (density functional theory) obtained results. The decomposition and melting point of the compound is obtained by TGA and DTA. Density functional theory is performed for the (E)-1-(4-Chlorophenyl)-3-(4-methylphenyl)prop-2-en-1-one compound B3LYP/6-311G++(d,p) basis set. Time dependent density functional theory calculated for three different methods B3LYP, Hartree-Fock and CAMB3LYP also employed for the MLCC at 6-311G++(d,p) basis set. The MLCC compound is having the total dipole moment 4.45 D. The static (ω=0.0) mean polarizability 17.40 x10-24 esu, anisotropic polarizability 23.37 x10-24esu, first hyperpolarizability 11.84 x10-30 esu, second hyperpolarizability 11.88x10-36 esu. Dynamic mean polarizability (ω=0.0569, ω= 0.04282) 17.84 x 10-24esu, 17.65x10-24esu. Dynamic anisotropic polarizability (ω=0.0569, ω= 0.04282) 24.26 x 10-24esu, 23.86 x10-24esu. Dynamic first hyperpolarizability (ω=0.0569, ω= 0.04282) 18.60 x 10-30 esu, 15.06 x10-30 esu. Dynamic second hyperpolarizability (ω=0.0569, ω= 0.04282) 35.37x10-36 esu, 20.0x10-36 esu.

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Density Functional Theory (DFT) Study of Methyl 2-methoxycyclohex-3-ene-1-carboxylate for structure optimization, transition state, vibrational, electronic and PES scan

Jagtap,

Zinjurate,

Ligade

et al. 2023

AJRC

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The current investigation is carried out to study stability of Diels-Alder adduct methyl 2-methoxycyclohex-3-ene-1 where (a) and (e) represent axial and equatorial orientation of group .The region-selective mechanism of Diels-Alder reaction between 1-methoxy 1,3butadiene (1) and methyl acrylate (2) to give methyl 2-methoxycyclohex-3-ene-1-carboxylate (3) is studied using Density Functional Theory (DFT). There are three possible stereo-chemical products possible for this reaction such as axial-axial (a,a), equatorial-equatorial (e,e) and axial-equatorial (a,e). Density Functional Theory was carried out to study the optimized molecular structure and the Potential Energy Surface (PES) Scan. The Frontier Molecular Orbital (FMO) energy calculations were carried out and HOMO LUMO energy gap was calculated to analyse the stability and reactivity. The Molecular Electrostatic Potential (MEP) study was carried out to analyse the surface of the molecule. FTIR spectra show the vibrational analysis of molecule.

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Measurement, Correlation and DFT study for Solubility of Glutaric acid in Water + Ethanol binary solvents at T = (293.15 to 313.15) K

Cited by 3 publications

References 0 publications

Synthesis and Structure Characterization of 1-(4-Bromophenyl)-3-(2-Chloro-6-Fluorophenyl) Prop-2-En-1-One Using Spectroscopic Techniques and Density Functional Theory

Synthesis and Structure Characterization of 1-(4-Bromophenyl)-3-(2-Chloro-6-Fluorophenyl) Prop-2-En-1-One Using Spectroscopic Techniques and Density Functional Theory

Structure Characterization, Spectroscopic investigation and Nonlinear Optical Study using Density Functional Theory of (E)-1-(4-Chlorophenyl)-3-(4-methylphenyl) prop-2-en-1-one

Density Functional Theory (DFT) Study of Methyl 2-methoxycyclohex-3-ene-1-carboxylate for structure optimization, transition state, vibrational, electronic and PES scan

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